MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03398116

Type: Neutral
Formula: C₁₇H₂₈O

SMILES:

Oc1c(cc(cc1C(CC)(C)C)C)C(CC)(C)C

InChI:

InChI=1/C17H28O/c1-8-16(4,5)13-10-12(3)11-14(15(13)18)17(6,7)9-2/h10-11,18H,8-9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.775 kcal/mol

Physical Properties
Molecular Weight: 248.41 g/mol	logS: -5.93955	SlogP: 5.07582	Reactive groups: 0

Topological Properties
Globularity: 0.103159	Sterimol/B1: 3.32924	Sterimol/B2: 3.6148	Sterimol/B3: 3.63315
Sterimol/B4: 6.06616	Sterimol/L: 14.6147

Surface and Volume Properties
Accessible surface: 493.441	Positive charged surface: 335.293	Negative charged surface: 158.148	Volume: 285.25
Hydrophobic surface: 378.954	Hydrophilic surface: 114.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.